1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine

C31H27Cl2N9+2 — CID 135484886

IUPAC1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine
SMILES[H]N=C(N/N=C/c1ccc(-c2cn3cc(Cl)ccc3[n+]2C)cc1)N/N=C/c1ccc(-c2cn3cc(Cl)ccc3[n+]2C)cc1
InChIInChI=1S/C31H27Cl2N9/c1-39-27(19-41-17-25(32)11-13-29(39)41)23-7-3-21(4-8-23)15-35-37-31(34)38-36-16-22-5-9-24(10-6-22)28-20-42-18-26(33)12-14-30(42)40(28)2/h3-20H,1-2H3,(H3,34,37,38)/q+2/b35-15+,36-16+
InChIKeyINNAAUBMHYEAAL-KTGRAOHMSA-N
MW596.53 g/mol
LogP4.96
Rot. Bonds6

About 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine

1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine (PubChem CID 135484886) has the molecular formula C31H27Cl2N9+2 and a molecular weight of 596.53 g/mol. Its IUPAC name is 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine
PubChem CID135484886
Molecular FormulaC31H27Cl2N9+2
Molecular Weight596.53 g/mol
Exact Mass595.18
IUPAC Name1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine
SMILES[H]N=C(N/N=C/c1ccc(-c2cn3cc(Cl)ccc3[n+]2C)cc1)N/N=C/c1ccc(-c2cn3cc(Cl)ccc3[n+]2C)cc1
InChIInChI=1S/C31H27Cl2N9/c1-39-27(19-41-17-25(32)11-13-29(39)41)23-7-3-21(4-8-23)15-35-37-31(34)38-36-16-22-5-9-24(10-6-22)28-20-42-18-26(33)12-14-30(42)40(28)2/h3-20H,1-2H3,(H3,34,37,38)/q+2/b35-15+,36-16+
InChIKeyINNAAUBMHYEAAL-KTGRAOHMSA-N
XLogP4.96
TPSA89.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.53
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 45281151
N-[(4-acetamidophenyl)methylideneamino]-4-chlorobenzamide
CID 2691882
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride
CID 173457720
6-chloro-N-[(4-methoxyphenyl)methylideneamino]imidazo[1,2-a]pyridine-2-carboxamide
CID 171137660
4-chloro-N-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6172797
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
4-chloro-N-[(Z)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 5402776
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 1153879
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
N,N'-bis[(4-chlorophenyl)methylideneamino]nonanediamide
CID 3703961

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine?
The IUPAC name of 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine (CID 135484886) is 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine?
The canonical SMILES for 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine is [H]N=C(N/N=C/c1ccc(-c2cn3cc(Cl)ccc3[n+]2C)cc1)N/N=C/c1ccc(-c2cn3cc(Cl)ccc3[n+]2C)cc1.
What is the InChIKey of 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine?
The InChIKey is INNAAUBMHYEAAL-KTGRAOHMSA-N. The full InChI is InChI=1S/C31H27Cl2N9/c1-39-27(19-41-17-25(32)11-13-29(39)41)23-7-3-21(4-8-23)15-35-37-31(34)38-36-16-22-5-9-24(10-6-22)28-20-42-18-26(33)12-14-30(42)40(28)2/h3-20H,1-2H3,(H3,34,37,38)/q+2/b35-15+,36-16+.
What are the key properties of 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine?
1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine has a molecular weight of 596.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 135484886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).